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<blockquote type="cite"
cite="mid:000101db1ab7$93c23fc0$bb46bf40$@docomo.ne.jp">
<pre class="moz-quote-pre" wrap="">However, the orbitals obtained with Quantum-Espresso (assuming the ILDOS
pattern as the orbital) were all spherically symmetric orbitals</pre>
</blockquote>
<p><br>
</p>
<p>Dear Higuchi,</p>
<p>I don't think that you can assume the integrated local density of
states (ILDOS) is equal to the orbital. Because each "p" orbital
is asymmetric, but their sum is spherically symmetric (p_x + p_y +
p_z =1), and similarly for the five "d" orbitals. The elongation
of the cell that you use is not sufficient to really break their
degeneracy, as there is too much vacuum ll around to have any
significant asymmetric interaction.<br>
</p>
<p>I would recommend you use plot option 7 of pp to print the actual
KS wavefunctions, which are pretty much the orbitals for a cell
with so much vacuum. Don't forget to check the input manuals for
the various input options of plot_num=7.<br>
</p>
<p>Because you are using an ultrasoft pseudopotential, with a large
core radius, the wavefunctions you'll get may differ significantly
from the all-electron atomic orbitals. Also, to get 200+ virtual
bands a cutoff of only 26 Ry is probably (i.e. you are trying to
get 200+ accurate eigenvalues from a relatively small matrix)</p>
<p>hth<br>
</p>
<p><br>
</p>
<p><br>
</p>
-- <br>
<div class="moz-signature"><small>Dr. Lorenzo Paulatto<br>
IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université<br>
phone: +33 (0)1 442 79822 / skype: paulatz<br>
<a href="http://www.impmc.upmc.fr/~paulatto/"
class="moz-txt-link-freetext">http://www.impmc.upmc.fr/~paulatto/</a>
- <a href="https://anharmonic.github.io/"
class="moz-txt-link-freetext">https://anharmonic.github.io/</a><br>
23-24/423 B115, 4 place Jussieu 75252 Paris CX 05<small></small></small></div>
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